CID 76871793

Anhydroglucitol decanoate

Structural Information

Molecular Formula

C₁₆H₃₀O₆

SMILES

CCCCCCCCCC(=O)OC1COC(C(C1O)O)CO

InChI

InChI=1S/C16H30O6/c1-2-3-4-5-6-7-8-9-14(18)22-13-11-21-12(10-17)15(19)16(13)20/h12-13,15-17,19-20H,2-11H2,1H3

InChIKey

FLANHZFMAUBCRU-UHFFFAOYSA-N

Compound name

[4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] decanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 318.20422 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	319.211496	178.2
[M+Na]+	341.193438	180.7
[M-H]-	317.196944	176.8
[M+NH4]+	336.238043	189.4
[M+K]+	357.167378	179.3
[M+H-H2O]+	301.201480	171.7
[M+HCOO]-	363.202421	191.0
[M+CH3COO]-	377.218071	201.7
[M+Na-2H]-	339.178886	176.3
[M]+	318.20367142	179.9
[M]-	318.20476858	179.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.